32-iodo-19-phenyl-9-thia-17,19,32-triazanonacyclo[15.13.1.13,30.02,7.08,16.010,15.018,26.020,25.027,31]dotriaconta-1(30),2(7),3,5,8(16),10,12,14,18(26),20,22,24,27(31),28-tetradecaene

C34H18IN3S — CID 174282967

IUPAC32-iodo-19-phenyl-9-thia-17,19,32-triazanonacyclo[15.13.1.13,30.02,7.08,16.010,15.018,26.020,25.027,31]dotriaconta-1(30),2(7),3,5,8(16),10,12,14,18(26),20,22,24,27(31),28-tetradecaene
SMILESIn1c2cccc3c4sc5ccccc5c4n4c5c(ccc1c5c32)c1c2ccccc2n(-c2ccccc2)c14
InChIInChI=1S/C34H18IN3S/c35-38-25-15-8-13-23-29(25)30-26(38)18-17-22-28-20-11-4-6-14-24(20)36(19-9-2-1-3-10-19)34(28)37(31(22)30)32-21-12-5-7-16-27(21)39-33(23)32/h1-18H
InChIKeyPJGBNPPFGFLQRJ-UHFFFAOYSA-N
MW627.51 g/mol
LogP10.30
Rot. Bonds1

About 32-iodo-19-phenyl-9-thia-17,19,32-triazanonacyclo[15.13.1.13,30.02,7.08,16.010,15.018,26.020,25.027,31]dotriaconta-1(30),2(7),3,5,8(16),10,12,14,18(26),20,22,24,27(31),28-tetradecaene

32-iodo-19-phenyl-9-thia-17,19,32-triazanonacyclo[15.13.1.13,30.02,7.08,16.010,15.018,26.020,25.027,31]dotriaconta-1(30),2(7),3,5,8(16),10,12,14,18(26),20,22,24,27(31),28-tetradecaene (PubChem CID 174282967) has the molecular formula C34H18IN3S and a molecular weight of 627.51 g/mol. Its IUPAC name is 32-iodo-19-phenyl-9-thia-17,19,32-triazanonacyclo[15.13.1.13,30.02,7.08,16.010,15.018,26.020,25.027,31]dotriaconta-1(30),2(7),3,5,8(16),10,12,14,18(26),20,22,24,27(31),28-tetradecaene.

Molecular Properties

Compound Name32-iodo-19-phenyl-9-thia-17,19,32-triazanonacyclo[15.13.1.13,30.02,7.08,16.010,15.018,26.020,25.027,31]dotriaconta-1(30),2(7),3,5,8(16),10,12,14,18(26),20,22,24,27(31),28-tetradecaene
PubChem CID174282967
Molecular FormulaC34H18IN3S
Molecular Weight627.51 g/mol
Exact Mass627.03
IUPAC Name32-iodo-19-phenyl-9-thia-17,19,32-triazanonacyclo[15.13.1.13,30.02,7.08,16.010,15.018,26.020,25.027,31]dotriaconta-1(30),2(7),3,5,8(16),10,12,14,18(26),20,22,24,27(31),28-tetradecaene
SMILESIn1c2cccc3c4sc5ccccc5c4n4c5c(ccc1c5c32)c1c2ccccc2n(-c2ccccc2)c14
InChIInChI=1S/C34H18IN3S/c35-38-25-15-8-13-23-29(25)30-26(38)18-17-22-28-20-11-4-6-14-24(20)36(19-9-2-1-3-10-19)34(28)37(31(22)30)32-21-12-5-7-16-27(21)39-33(23)32/h1-18H
InChIKeyPJGBNPPFGFLQRJ-UHFFFAOYSA-N
XLogP10.30
TPSA14.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.51
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 32-iodo-19-phenyl-9-thia-17,19,32-triazanonacyclo[15.13.1.13,30.02,7.08,16.010,15.018,26.020,25.027,31]dotriaconta-1(30),2(7),3,5,8(16),10,12,14,18(26),20,22,24,27(31),28-tetradecaene with MolForge

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Related Compounds

15-phenyl-25-thia-15,17,32-triazanonacyclo[15.13.1.13,30.02,7.08,16.09,14.018,26.019,24.027,31]dotriaconta-1(30),2(7),3,5,8(16),9,11,13,18(26),19,21,23,27(31),28-tetradecaene
CID 174285476
28-iodo-9,25-dithia-1,28-diazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22(26),23-dodecaene
CID 174285474
10-phenyl-28-thia-1,10-diazanonacyclo[17.13.1.02,14.03,11.04,9.015,33.020,32.021,29.022,27]tritriaconta-2(14),3(11),4,6,8,12,15(33),16,18,20(32),21(29),22,24,26,30-pentadecaene
CID 171084621
CID 152782904
CID 152782904
9-(2-dibenzothiophen-1-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164827905
9-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 126580043
5-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-c]carbazole
CID 170393989
12-phenyl-5-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-a]carbazole
CID 134530248
9-(4-dibenzothiophen-1-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164828100
1-[5-phenyl-2-(6-phenylindolo[2,3-b]indol-5-yl)indolo[2,3-b]indol-6-yl]-[1]benzothiolo[2,3-c]pyridine
CID 146632237
25-(4-phenylphenyl)-39-thia-20,25-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.026,31.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),26,28,30,34(38),35-octadecaene
CID 139574916
14,22-diphenyl-9-thia-14,22-diazahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene
CID 118203573

Frequently Asked Questions

What is the IUPAC name of 32-iodo-19-phenyl-9-thia-17,19,32-triazanonacyclo[15.13.1.13,30.02,7.08,16.010,15.018,26.020,25.027,31]dotriaconta-1(30),2(7),3,5,8(16),10,12,14,18(26),20,22,24,27(31),28-tetradecaene?
The IUPAC name of 32-iodo-19-phenyl-9-thia-17,19,32-triazanonacyclo[15.13.1.13,30.02,7.08,16.010,15.018,26.020,25.027,31]dotriaconta-1(30),2(7),3,5,8(16),10,12,14,18(26),20,22,24,27(31),28-tetradecaene (CID 174282967) is 32-iodo-19-phenyl-9-thia-17,19,32-triazanonacyclo[15.13.1.13,30.02,7.08,16.010,15.018,26.020,25.027,31]dotriaconta-1(30),2(7),3,5,8(16),10,12,14,18(26),20,22,24,27(31),28-tetradecaene.
What is the SMILES notation for 32-iodo-19-phenyl-9-thia-17,19,32-triazanonacyclo[15.13.1.13,30.02,7.08,16.010,15.018,26.020,25.027,31]dotriaconta-1(30),2(7),3,5,8(16),10,12,14,18(26),20,22,24,27(31),28-tetradecaene?
The canonical SMILES for 32-iodo-19-phenyl-9-thia-17,19,32-triazanonacyclo[15.13.1.13,30.02,7.08,16.010,15.018,26.020,25.027,31]dotriaconta-1(30),2(7),3,5,8(16),10,12,14,18(26),20,22,24,27(31),28-tetradecaene is In1c2cccc3c4sc5ccccc5c4n4c5c(ccc1c5c32)c1c2ccccc2n(-c2ccccc2)c14.
What is the InChIKey of 32-iodo-19-phenyl-9-thia-17,19,32-triazanonacyclo[15.13.1.13,30.02,7.08,16.010,15.018,26.020,25.027,31]dotriaconta-1(30),2(7),3,5,8(16),10,12,14,18(26),20,22,24,27(31),28-tetradecaene?
The InChIKey is PJGBNPPFGFLQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18IN3S/c35-38-25-15-8-13-23-29(25)30-26(38)18-17-22-28-20-11-4-6-14-24(20)36(19-9-2-1-3-10-19)34(28)37(31(22)30)32-21-12-5-7-16-27(21)39-33(23)32/h1-18H.
What are the key properties of 32-iodo-19-phenyl-9-thia-17,19,32-triazanonacyclo[15.13.1.13,30.02,7.08,16.010,15.018,26.020,25.027,31]dotriaconta-1(30),2(7),3,5,8(16),10,12,14,18(26),20,22,24,27(31),28-tetradecaene?
32-iodo-19-phenyl-9-thia-17,19,32-triazanonacyclo[15.13.1.13,30.02,7.08,16.010,15.018,26.020,25.027,31]dotriaconta-1(30),2(7),3,5,8(16),10,12,14,18(26),20,22,24,27(31),28-tetradecaene has a molecular weight of 627.51 g/mol, XLogP of 10.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 32-iodo-19-phenyl-9-thia-17,19,32-triazanonacyclo[15.13.1.13,30.02,7.08,16.010,15.018,26.020,25.027,31]dotriaconta-1(30),2(7),3,5,8(16),10,12,14,18(26),20,22,24,27(31),28-tetradecaene is sourced from PubChem (CID 174282967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).